2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C16H19N3O2S — CID 135414573

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-16-17-13-5-3-2-4-12(13)15(21)18-16/h2-5,11H,6-10H2,1H3,(H,17,18,21)
InChIKeyVVBZBGQMEHOBGW-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.27
Rot. Bonds3

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135414573) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135414573
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-16-17-13-5-3-2-4-12(13)15(21)18-16/h2-5,11H,6-10H2,1H3,(H,17,18,21)
InChIKeyVVBZBGQMEHOBGW-UHFFFAOYSA-N
XLogP2.27
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6H-Pyrimido(2,1-b)quinazolin-6-one, 1,2,3,4-tetrahydro-
CID 209367
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
4(1H)-Quinazolinone, 2-(4-methyl-1-piperazinyl)-
CID 135399236
3-Ethyl-4-quinazolinone
CID 63385
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
(4-Hydroxy-quinazolin-2-ylsulfanyl)-acetic acid
CID 135409719
Bis-quinazolinone 5
CID 145996538
Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
2-(3-Isopropoxy-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N,N-dimethyl-acetamide
CID 947562
3-(2,2-Dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one
CID 3143123

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135414573) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is CC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is VVBZBGQMEHOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)14(20)10-22-16-17-13-5-3-2-4-12(13)15(21)18-16/h2-5,11H,6-10H2,1H3,(H,17,18,21).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135414573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).